Source code for chemqulacs.vqe.vqemcscf

# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#      http://www.apache.org/licenses/LICENSE-2.0
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
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# limitations under the License.

from pyscf.mcscf import casci, mc1step
from quri_parts.algo.optimizer import Adam
from quri_parts.openfermion.transforms import jordan_wigner

from chemqulacs.vqe.vqeci import VQECI, Ansatz, Backend, QulacsBackend


[docs]def print_formatstring(energies, occ_indices_lst):
    """
    energies: list of float
        list of energies of each state
    occ_indices_lst: list of list of int
        list of list of occupied indices of each state
    print the formatted string
    """
    """
    example:

    Calculated electronic
    state   Energy(Hartree) Excitation energy(eV)   Occupancy indicates\n
    S0      -74.964448      0.0000
    S1      -74.567104      10.8123                 1 -> 2
    S2      -74.528864      11.8528                 0 -> 2
    S3      -74.528864      11.8528                 1 -> 3
    """
    base_energy = energies[0]
    energy_diffs = [energy - base_energy for energy in energies]

    base_occ_indices = occ_indices_lst[0]
    occ_indices_diffs = [
        (
            set(base_occ_indices) - set(occ_indices),
            set(occ_indices) - set(base_occ_indices),
        )
        for occ_indices in occ_indices_lst
    ]
    occ_indices_diffs_str = [
        (
            f"{','.join(map(str,occ_indices_diff[0]))} -> {','.join(map(str,occ_indices_diff[1]))}"
            if len(occ_indices_diff[0]) >= 1
            else ""
        )
        for occ_indices_diff in occ_indices_diffs
    ]
    states_str = ["S" + str(i) for i in range(len(energies))]

    print("Calculated electronic state")
    print("state\tEnergy(Hartree)\tExcitation energy(eV)\tOccupancy indicates")
    for i in range(len(energies)):
        print(
            f"{states_str[i]}\t{energies[i]:7f}\t{energy_diffs[i]*27.2114:.4f}           \t{occ_indices_diffs_str[i]}"
        )


[docs]class VQECASCI(casci.CASCI):
    """
    VQECASCI
        Args:
            mf:
                SCF or Mole to define the problem size.
            ncas (int):
                Number of active spatial orbitals.
            nelecas (int):
                Number of active electrons.
            fermion_qubit_mapping (quri_parts.openfermion.transforms.OpenFermionQubitMapping):
                Mapping from :class:`FermionOperator` or :class:`InteractionOperator` to :class:`Operator`
            optimizer
            backend (Backend)
            shots_per_iter (int)
            ansatz: ansatz used for VQE
            layers (int):
                Layers of gate operations. Used for ``HardwareEfficient``, ``SymmetryPreserving``, ``ParticleConservingU1``, ``ParticleConservingU2``, and ``GateFabric``.
            k (int):
                Number of repetitions of excitation gates. Used for ``KUpCCGSD``.
            trotter_number (int):
                Number of trotter decomposition. Used for ``UCCSD`` and ``kUpCCGSD``.
            excitation_number (int):
                Number of excitations.
            weight_policy (str):
                Policy of weight of SSVQE.
                same : weight = 1 , 1 , 1 , 1 , ...
                base_first : weight = 1, 0.5 , 0.5 , 0.5 ...
                exponential : weight = 1, 0.5 , 0.25 , 0.125 ...
            include_pi (bool):
                If ``True``, the optional constant gate is inserted. Used for ``GateFabric``.
            use_singles: (bool):
                If ``True``, single-excitation gates are applied. Used for ``UCCSD``.
            delta_sz (int):
                Changes of spin in the excitation. Used for ``KUpCCGSD``.
            singlet_excitation (bool):
                If ``True``, the ansatz will be spin symmetric. Used for ``UCCSD`` and
                ``KUpCCGSD``.
            is_init_random (bool):
                If ``False``, initial parameters are initialized to 0s, else, initialized randomly.
            seeed (int):
                Random seed.
        Return:
            None
    """

    def __init__(
        self,
        mf,
        ncas,
        nelecas,
        ncore=None,
        fermion_qubit_mapping=jordan_wigner,
        optimizer=Adam(),
        backend: Backend = QulacsBackend(),
        shots_per_iter: int = 10000,
        ansatz: Ansatz = Ansatz.ParticleConservingU1,
        layers: int = 1,
        k: int = 1,
        trotter_number: int = 1,
        excitation_number: int = 0,
        weight_policy: str = "exponential",
        include_pi: bool = False,
        use_singles: bool = True,
        delta_sz: int = 0,
        singlet_excitation: bool = False,
        is_init_random: bool = False,
        seed: int = 0,
    ):
        casci.CASCI.__init__(self, mf, ncas, nelecas, ncore)
        self.fcisolver = VQECI(
            mf.mol,
            fermion_qubit_mapping=fermion_qubit_mapping,
            optimizer=optimizer,
            backend=backend,
            shots_per_iter=shots_per_iter,
            ansatz=ansatz,
            layers=layers,
            k=k,
            trotter_number=trotter_number,
            excitation_number=excitation_number,
            weight_policy=weight_policy,
            include_pi=include_pi,
            use_singles=use_singles,
            delta_sz=delta_sz,
            singlet_excitation=singlet_excitation,
            is_init_random=is_init_random,
            seed=seed,
        )

[docs]    def print_energies(self):
        print_formatstring(self.fcisolver.energies, self.fcisolver.occ_indices_lst)


[docs]class VQECASSCF(mc1step.CASSCF):
    """
    VQECASSCF
        Args:
            mf:
                SCF or Mole to define the problem size.
            ncas (int):
                Number of active spatial orbitals.
            nelecas (int):
                Number of active electrons.
            fermion_qubit_mapping (quri_parts.openfermion.transforms.OpenFermionQubitMapping):
                Mapping from :class:`FermionOperator` or :class:`InteractionOperator` to :class:`Operator`
            optimizer
            backend (Backend)
            shots_per_iter (int)
            ansatz: ansatz used for VQE
            layers (int):
                Layers of gate operations. Used for ``HardwareEfficient``, ``SymmetryPreserving``, ``ParticleConservingU1``, ``ParticleConservingU2``, and ``GateFabric``.
            k (int):
                Number of repetitions of excitation gates. Used for ``KUpCCGSD``.
            trotter_number (int):
                Number of trotter decomposition. Used for ``UCCSD`` and ``kUpCCGSD``.
            excitation_number (int):
                Number of excitations.
            weight_policy (str):
                Policy of weight of SSVQE.
                same : weight = 1 , 1 , 1 , 1 , ...
                base_first : weight = 1, 0.5 , 0.5 , 0.5 ...
                exponential : weight = 1, 0.5 , 0.25 , 0.125 ...
            include_pi (bool):
                If ``True``, the optional constant gate is inserted. Used for ``GateFabric``.
            use_singles: (bool):
                If ``True``, single-excitation gates are applied. Used for ``UCCSD``.
            delta_sz (int):
                Changes of spin in the excitation. Used for ``KUpCCGSD``.
            singlet_excitation (bool):
                If ``True``, the ansatz will be spin symmetric. Used for ``UCCSD`` and
                ``KUpCCGSD``.
            is_init_random (bool):
                If ``False``, initial parameters are initialized to 0s, else, initialized randomly.
            seeed (int):
                Random seed.
        Return:
            None
    """

    def __init__(
        self,
        mf,
        ncas,
        nelecas,
        ncore=None,
        nfrozen=None,
        fermion_qubit_mapping=jordan_wigner,
        optimizer=Adam(),
        backend: Backend = QulacsBackend(),
        shots_per_iter: int = 10000,
        ansatz: Ansatz = Ansatz.ParticleConservingU1,
        layers: int = 1,
        k: int = 1,
        trotter_number: int = 1,
        excitation_number: int = 0,
        weight_policy: str = "exponential",
        include_pi: bool = False,
        use_singles: bool = True,
        delta_sz: int = 0,
        singlet_excitation: bool = False,
        is_init_random: bool = False,
        seed: int = 0,
    ):
        mc1step.CASSCF.__init__(self, mf, ncas, nelecas, ncore, nfrozen)
        self.fcisolver = VQECI(
            mf.mol,
            fermion_qubit_mapping=fermion_qubit_mapping,
            optimizer=optimizer,
            backend=backend,
            shots_per_iter=shots_per_iter,
            ansatz=ansatz,
            layers=layers,
            k=k,
            trotter_number=trotter_number,
            excitation_number=excitation_number,
            weight_policy=weight_policy,
            include_pi=include_pi,
            use_singles=use_singles,
            delta_sz=delta_sz,
            singlet_excitation=singlet_excitation,
            is_init_random=is_init_random,
            seed=seed,
        )

[docs]    def print_energies(self):
        print_formatstring(self.fcisolver.energies, self.fcisolver.occ_indices_lst)